1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C22H20F3N3O — CID 57011673

IUPAC1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2C1Cc1ccccc1
InChIInChI=1S/C22H20F3N3O/c1-14(29)28-11-10-18-20(19(28)12-15-6-3-2-4-7-15)21(27-26-18)16-8-5-9-17(13-16)22(23,24)25/h2-9,13,19H,10-12H2,1H3,(H,26,27)
InChIKeyOFVBDTGCXMPZLQ-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.78
Rot. Bonds3

About 1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 57011673) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID57011673
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2C1Cc1ccccc1
InChIInChI=1S/C22H20F3N3O/c1-14(29)28-11-10-18-20(19(28)12-15-6-3-2-4-7-15)21(27-26-18)16-8-5-9-17(13-16)22(23,24)25/h2-9,13,19H,10-12H2,1H3,(H,26,27)
InChIKeyOFVBDTGCXMPZLQ-UHFFFAOYSA-N
XLogP4.78
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 57011673) is 1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2C1Cc1ccccc1.
What is the InChIKey of 1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is OFVBDTGCXMPZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-14(29)28-11-10-18-20(19(28)12-15-6-3-2-4-7-15)21(27-26-18)16-8-5-9-17(13-16)22(23,24)25/h2-9,13,19H,10-12H2,1H3,(H,26,27).
What are the key properties of 1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 399.42 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 57011673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).